5-[4-[[4-[[4-[4-[(4-aminophenyl)carbamoyl]-3-carboxyphenyl]-2-carboxybenzoyl]amino]phenyl]methoxycarbonyl]-3-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid

C46H34N4O13 — CID 159264666

IUPAC5-[4-[[4-[[4-[4-[(4-aminophenyl)carbamoyl]-3-carboxyphenyl]-2-carboxybenzoyl]amino]phenyl]methoxycarbonyl]-3-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1ccc(-c2ccc(C(=O)OCc3ccc(NC(=O)c4ccc(-c5ccc(C(=O)Nc6ccc(N)cc6)c(C(=O)O)c5)cc4C(=O)O)cc3)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C46H34N4O13/c1-48-39(51)31-14-4-24(18-35(31)42(54)55)27-7-17-34(38(21-27)45(60)61)46(62)63-22-23-2-10-29(11-3-23)49-40(52)32-15-5-25(19-36(32)43(56)57)26-6-16-33(37(20-26)44(58)59)41(53)50-30-12-8-28(47)9-13-30/h2-21H,22,47H2,1H3,(H,48,51)(H,49,52)(H,50,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)
InChIKeySWYUNXLVPQWAOE-UHFFFAOYSA-N
MW850.79 g/mol
LogP6.62
Rot. Bonds14

About 5-[4-[[4-[[4-[4-[(4-aminophenyl)carbamoyl]-3-carboxyphenyl]-2-carboxybenzoyl]amino]phenyl]methoxycarbonyl]-3-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid

5-[4-[[4-[[4-[4-[(4-aminophenyl)carbamoyl]-3-carboxyphenyl]-2-carboxybenzoyl]amino]phenyl]methoxycarbonyl]-3-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid (PubChem CID 159264666) has the molecular formula C46H34N4O13 and a molecular weight of 850.79 g/mol. Its IUPAC name is 5-[4-[[4-[[4-[4-[(4-aminophenyl)carbamoyl]-3-carboxyphenyl]-2-carboxybenzoyl]amino]phenyl]methoxycarbonyl]-3-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name5-[4-[[4-[[4-[4-[(4-aminophenyl)carbamoyl]-3-carboxyphenyl]-2-carboxybenzoyl]amino]phenyl]methoxycarbonyl]-3-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid
PubChem CID159264666
Molecular FormulaC46H34N4O13
Molecular Weight850.79 g/mol
Exact Mass850.21
IUPAC Name5-[4-[[4-[[4-[4-[(4-aminophenyl)carbamoyl]-3-carboxyphenyl]-2-carboxybenzoyl]amino]phenyl]methoxycarbonyl]-3-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1ccc(-c2ccc(C(=O)OCc3ccc(NC(=O)c4ccc(-c5ccc(C(=O)Nc6ccc(N)cc6)c(C(=O)O)c5)cc4C(=O)O)cc3)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C46H34N4O13/c1-48-39(51)31-14-4-24(18-35(31)42(54)55)27-7-17-34(38(21-27)45(60)61)46(62)63-22-23-2-10-29(11-3-23)49-40(52)32-15-5-25(19-36(32)43(56)57)26-6-16-33(37(20-26)44(58)59)41(53)50-30-12-8-28(47)9-13-30/h2-21H,22,47H2,1H3,(H,48,51)(H,49,52)(H,50,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)
InChIKeySWYUNXLVPQWAOE-UHFFFAOYSA-N
XLogP6.62
TPSA288.82 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.79
LogP ≤ 56.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[[4-[4-[(4-aminophenyl)carbamoyl]-3-carboxyphenyl]-2-carboxybenzoyl]amino]phenyl]methoxycarbonyl]-3-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid?
The IUPAC name of 5-[4-[[4-[[4-[4-[(4-aminophenyl)carbamoyl]-3-carboxyphenyl]-2-carboxybenzoyl]amino]phenyl]methoxycarbonyl]-3-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid (CID 159264666) is 5-[4-[[4-[[4-[4-[(4-aminophenyl)carbamoyl]-3-carboxyphenyl]-2-carboxybenzoyl]amino]phenyl]methoxycarbonyl]-3-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid.
What is the SMILES notation for 5-[4-[[4-[[4-[4-[(4-aminophenyl)carbamoyl]-3-carboxyphenyl]-2-carboxybenzoyl]amino]phenyl]methoxycarbonyl]-3-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid?
The canonical SMILES for 5-[4-[[4-[[4-[4-[(4-aminophenyl)carbamoyl]-3-carboxyphenyl]-2-carboxybenzoyl]amino]phenyl]methoxycarbonyl]-3-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid is CNC(=O)c1ccc(-c2ccc(C(=O)OCc3ccc(NC(=O)c4ccc(-c5ccc(C(=O)Nc6ccc(N)cc6)c(C(=O)O)c5)cc4C(=O)O)cc3)c(C(=O)O)c2)cc1C(=O)O.
What is the InChIKey of 5-[4-[[4-[[4-[4-[(4-aminophenyl)carbamoyl]-3-carboxyphenyl]-2-carboxybenzoyl]amino]phenyl]methoxycarbonyl]-3-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid?
The InChIKey is SWYUNXLVPQWAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4O13/c1-48-39(51)31-14-4-24(18-35(31)42(54)55)27-7-17-34(38(21-27)45(60)61)46(62)63-22-23-2-10-29(11-3-23)49-40(52)32-15-5-25(19-36(32)43(56)57)26-6-16-33(37(20-26)44(58)59)41(53)50-30-12-8-28(47)9-13-30/h2-21H,22,47H2,1H3,(H,48,51)(H,49,52)(H,50,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61).
What are the key properties of 5-[4-[[4-[[4-[4-[(4-aminophenyl)carbamoyl]-3-carboxyphenyl]-2-carboxybenzoyl]amino]phenyl]methoxycarbonyl]-3-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid?
5-[4-[[4-[[4-[4-[(4-aminophenyl)carbamoyl]-3-carboxyphenyl]-2-carboxybenzoyl]amino]phenyl]methoxycarbonyl]-3-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid has a molecular weight of 850.79 g/mol, XLogP of 6.62, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-[[4-[4-[(4-aminophenyl)carbamoyl]-3-carboxyphenyl]-2-carboxybenzoyl]amino]phenyl]methoxycarbonyl]-3-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 159264666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).